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●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 6vur Chain A Binding Site BS01

Receptor Information >6vur Chain A (length=396) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGS EVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHR RIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGG GLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKA APGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRAL IGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALE ARGYAHEVGEFSTVLEVSDGGRFALKIGDGRARCTPTDAAAEIEMDRDVL GSLYLGAHRASTLAAANRLRTKDSQLLRRLDAAFASDVPVQTAFEF

Ligand information Ligand ID ROG InChI InChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1 InChIKey JTFCZCDNOWUZNN-NSHDSACASA-N SMILES Software SMILES CACTVS 3.385 CN1CCC[CH](CSc2nc(N)c3c(sc4CCCCc34)n2)C1 OpenEye OEToolkits 2.0.7 CN1CCCC(C1)CSc2nc(c3c4c(sc3n2)CCCC4)N OpenEye OEToolkits 2.0.7 CN1CCC[C@@H](C1)CSc2nc(c3c4c(sc3n2)CCCC4)N CACTVS 3.385 CN1CCC[C@H](CSc2nc(N)c3c(sc4CCCCc34)n2)C1 ACDLabs 12.01 C1CCC(CN1C)CSc2nc(c3c(n2)sc4c3CCCC4)N Formula C17 H24 N4 S2 Name 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine ChEMBL DrugBank ZINC PDB chain 6vur Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6vur Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis. Resolution 2.2 Å Binding residue (original residue number in PDB) D26 A33 W36 F84 Binding residue (residue number reindexed from 1) D24 A31 W34 F78 Annotation score 1 Binding affinity MOAD: ic50=0.15uM

Enzymatic activity Enzyme Commision number 2.3.1.-

Gene Ontology Molecular Function GO:0008080 N-acetyltransferase activity GO:0016746 acyltransferase activity GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups GO:0034069 aminoglycoside N-acetyltransferase activity GO:0042802 identical protein binding GO:0061733 peptide-lysine-N-acetyltransferase activity

	Biological Process
GO:0030649	aminoglycoside antibiotic catabolic process
GO:0033661	effector-mediated defense to host-produced reactive oxygen species
GO:0034054	symbiont-mediated suppression of host defense-related programmed cell death
GO:0046677	response to antibiotic
GO:0051701	biological process involved in interaction with host
GO:0052032	symbiont-mediated perturbation of host inflammatory response
GO:0052040	symbiont-mediated perturbation of host programmed cell death
GO:0052167	symbiont-mediated perturbation of host innate immune response

	Cellular Component
GO:0005576	extracellular region
GO:0005829	cytosol
GO:0043655	host extracellular space
GO:0044161	host cell cytoplasmic vesicle
GO:0097691	bacterial extracellular vesicle

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